2-(2-cyclopropylphenoxymethyl)-4,5-dihydro-1H-imidazole hydrochloride

• ChemBase ID: 105643
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: Cl.C1CN=C(COc2c(cccc2)C2CC2)N1
• Canonical SMILES: C1CN=C(N1)COc1ccccc1C1CC1.Cl
• InChI: InChI=1S/C13H16N2O.ClH/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13;/h1-4,10H,5-9H2,(H,14,15);1H
• InChIKey: XFRXWLWUUDJHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropylphenoxymethyl)-4,5-dihydro-1H-imidazole hydrochloride
• IUPAC Traditional name: cirazoline hydrochloride
• Synonyms: 2-[(2-Cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole hydrochloride; CIRAZOLINE HYDROCHLORIDE; Cirazoline hydrochloride

Database IDs

• CAS Number: 40600-13-3
• EC Number: 254-995-3
• MDL Number: MFCD00274034
• PubChem SID: 24277770; 162092155
• PubChem CID: 11957512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30270663
• LogD (pH = 7.4): 1.2212936
• Log P: 1.6674871
• Molar Refractivity: 62.6981 cm^3
• Polarizability: 24.221481 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >35 mg/mL
• Apperance: white solid
• Melting Point: 184-185°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146)

DETAILS

MP Biomedicals - 02193637

Hydrochloride
A selective α₁ -adrenergic receptor agonist.

Sigma Aldrich - C223

Biochem/physiol Actions
Selective α1-adrenoceptor agonist; non-selective imidazoline binding site ligand